5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole

C46H27N3OS — CID 118154227

IUPAC5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)cc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)n3)cc2)cc1
InChIInChI=1S/C46H27N3OS/c1-2-11-28(12-3-1)29-21-23-30(24-22-29)46-47-37(35-17-10-16-34-32-14-6-9-20-41(32)51-45(34)35)27-42(48-46)49-38-18-7-4-15-36(38)43-39(49)26-25-33-31-13-5-8-19-40(31)50-44(33)43/h1-27H
InChIKeyOJYIBDUKEZRDNP-UHFFFAOYSA-N
MW669.81 g/mol
LogP12.84
Rot. Bonds4

About 5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole

5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 118154227) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole
PubChem CID118154227
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)cc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)n3)cc2)cc1
InChIInChI=1S/C46H27N3OS/c1-2-11-28(12-3-1)29-21-23-30(24-22-29)46-47-37(35-17-10-16-34-32-14-6-9-20-41(32)51-45(34)35)27-42(48-46)49-38-18-7-4-15-36(38)43-39(49)26-25-33-31-13-5-8-19-40(31)50-44(33)43/h1-27H
InChIKeyOJYIBDUKEZRDNP-UHFFFAOYSA-N
XLogP12.84
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole (CID 118154227) is 5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)cc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)n3)cc2)cc1.
What is the InChIKey of 5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is OJYIBDUKEZRDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-2-11-28(12-3-1)29-21-23-30(24-22-29)46-47-37(35-17-10-16-34-32-14-6-9-20-41(32)51-45(34)35)27-42(48-46)49-38-18-7-4-15-36(38)43-39(49)26-25-33-31-13-5-8-19-40(31)50-44(33)43/h1-27H.
What are the key properties of 5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole?
5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 669.81 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 118154227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).